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	Mechanical property of carbon nanotubes with intramolecular junctions: molecular dynamics simulations
	Zhao Qin ; Qing-Hua Qin ; Xi-Qiao Feng
	2010-05-07 ; 2010-05-07
关键词	Theoretical or Mathematical/ carbon nanotubes deformation failure (mechanical) fracture toughness molecular dynamics method molecular electronics nanoelectronics Young's modulus/ mechanical property intramolecular junctions molecular dynamics simulations nanoelectromechanical systems structure-property relation second-generation Tersoff-Brenner potential single-walled carbon nanotubes four-walled carbon nanotubes uniaxial tension deformation failure behaviors geometric parameters rupture strength Young's modulus optimal design safety evaluation nanoelectronics C/ A8140L Deformation, plasticity and creep A6220M Fatigue, brittleness, fracture, and cracks A8140N Fatigue, embrittlement, and fracture A6220D Elasticity, elastic constants A8140J Elasticity and anelasticity A6185 Modelling and computer simulation of solid structure A6220F Deformation and plasticity A6148 Structure of fullerenes and fullerene-related materials B2230 Molecular electronics B0587 Fullerenes, carbon nanotubes, and related materials (engineering materials science)/ C/el
中文摘要	Intramolecular junctions (IMJs) of carbon nanotubes hold a promise of potential applications in nano-electromechanical systems. However, their structure-property relation is still unclear. Using the revised second-generation Tersoff-Brenner potential, molecular dynamics simulations were performed to study the mechanical properties of single-walled to four-walled carbon nanotubes with IMJs under uniaxial tension. The dependence of deformation and failure behaviors of IMJs on the geometric parameters was examined. It was found that the rupture strength of a junction is close to that of its thinner carbon nanotube segment, and the rupture strain and Young's modulus show a significant dependence on its geometry. The simulations also revealed that the damage and rupture of multi-walled carbon nanotube junctions take place first in the innermost layer and then propagate consecutively to the outer layers. This study is helpful for optimal design and safety evaluation of IMJ-based nanoelectronics.[All rights reserved Elsevier].
语种	英语 ; 英语
出版者	Elsevier Science B.V. ; Netherlands
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/16232]
专题	清华大学
推荐引用方式 GB/T 7714	Zhao Qin,Qing-Hua Qin,Xi-Qiao Feng. Mechanical property of carbon nanotubes with intramolecular junctions: molecular dynamics simulations[J],2010, 2010.
APA	Zhao Qin,Qing-Hua Qin,&Xi-Qiao Feng.(2010).Mechanical property of carbon nanotubes with intramolecular junctions: molecular dynamics simulations..
MLA	Zhao Qin,et al."Mechanical property of carbon nanotubes with intramolecular junctions: molecular dynamics simulations".(2010).

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